tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate

C26H34ClFN4O5S — CID 165146495

IUPACtert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate
SMILESCc1c(C[C@H](CCF)NC(=O)OC(C)(C)C)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)nc(Cl)nc12
InChIInChI=1S/C26H34ClFN4O5S/c1-15-18(13-16(10-11-28)29-23(33)36-25(2,3)4)38-20-19(15)30-22(27)31-21(20)32(14-17-9-8-12-35-17)24(34)37-26(5,6)7/h8-9,12,16H,10-11,13-14H2,1-7H3,(H,29,33)/t16-/m0/s1
InChIKeyRHRNHPLKTCIULW-INIZCTEOSA-N
MW569.10 g/mol
LogP6.98
Rot. Bonds8

About tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate

tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate (PubChem CID 165146495) has the molecular formula C26H34ClFN4O5S and a molecular weight of 569.10 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate
PubChem CID165146495
Molecular FormulaC26H34ClFN4O5S
Molecular Weight569.10 g/mol
Exact Mass568.19
IUPAC Nametert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate
SMILESCc1c(C[C@H](CCF)NC(=O)OC(C)(C)C)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)nc(Cl)nc12
InChIInChI=1S/C26H34ClFN4O5S/c1-15-18(13-16(10-11-28)29-23(33)36-25(2,3)4)38-20-19(15)30-22(27)31-21(20)32(14-17-9-8-12-35-17)24(34)37-26(5,6)7/h8-9,12,16H,10-11,13-14H2,1-7H3,(H,29,33)/t16-/m0/s1
InChIKeyRHRNHPLKTCIULW-INIZCTEOSA-N
XLogP6.98
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755980
tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755963
tert-butyl N-[5-chloro-2-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 162391095
tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
CID 154681235
tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
CID 170316533
tert-butyl N-(furan-2-ylmethyl)-N-[6-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
CID 169266154
2-[(2S)-2-aminopropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;tert-butyl N-[5-chloro-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[5-chloro-3-methyl-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tris(carbon dioxide)
CID 165058916
[[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium
CID 175805519
tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755984
tert-butyl N-(furan-2-ylmethyl)-N-(7-methylthieno[3,2-d]triazin-4-yl)carbamate
CID 177117883
2-[(2S)-2-amino-4-fluorobutyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 162390990
tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 167048907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate (CID 165146495) is tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate is Cc1c(C[C@H](CCF)NC(=O)OC(C)(C)C)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)nc(Cl)nc12.
What is the InChIKey of tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate?
The InChIKey is RHRNHPLKTCIULW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H34ClFN4O5S/c1-15-18(13-16(10-11-28)29-23(33)36-25(2,3)4)38-20-19(15)30-22(27)31-21(20)32(14-17-9-8-12-35-17)24(34)37-26(5,6)7/h8-9,12,16H,10-11,13-14H2,1-7H3,(H,29,33)/t16-/m0/s1.
What are the key properties of tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate?
tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate has a molecular weight of 569.10 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 165146495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).