tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate

C25H31N7O6S2 — CID 164549977

IUPACtert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)N(C(=O)OC(C)(C)C)C4(C)CC4)sc3n(Cc3cnn(C)c3)c2=O)cn1
InChIInChI=1S/C25H31N7O6S2/c1-24(2,3)38-23(35)32(25(4)7-8-25)40(36,37)19-9-18-20(33)30(14-16-10-26-28(5)12-16)22(34)31(21(18)39-19)15-17-11-27-29(6)13-17/h9-13H,7-8,14-15H2,1-6H3
InChIKeyDUNAITHVORJXIV-UHFFFAOYSA-N
MW589.70 g/mol
LogP2.27
Rot. Bonds7

About tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate

tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate (PubChem CID 164549977) has the molecular formula C25H31N7O6S2 and a molecular weight of 589.70 g/mol. Its IUPAC name is tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
PubChem CID164549977
Molecular FormulaC25H31N7O6S2
Molecular Weight589.70 g/mol
Exact Mass589.18
IUPAC Nametert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)N(C(=O)OC(C)(C)C)C4(C)CC4)sc3n(Cc3cnn(C)c3)c2=O)cn1
InChIInChI=1S/C25H31N7O6S2/c1-24(2,3)38-23(35)32(25(4)7-8-25)40(36,37)19-9-18-20(33)30(14-16-10-26-28(5)12-16)22(34)31(21(18)39-19)15-17-11-27-29(6)13-17/h9-13H,7-8,14-15H2,1-6H3
InChIKeyDUNAITHVORJXIV-UHFFFAOYSA-N
XLogP2.27
TPSA143.32 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
CID 164550065
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135931
1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135910
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid
CID 170309075
1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135805
1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135804
1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135915
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135816
[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid
CID 170309073
1-[1-(3-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135971
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 160672382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?
The IUPAC name of tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate (CID 164549977) is tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)N(C(=O)OC(C)(C)C)C4(C)CC4)sc3n(Cc3cnn(C)c3)c2=O)cn1.
What is the InChIKey of tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?
The InChIKey is DUNAITHVORJXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O6S2/c1-24(2,3)38-23(35)32(25(4)7-8-25)40(36,37)19-9-18-20(33)30(14-16-10-26-28(5)12-16)22(34)31(21(18)39-19)15-17-11-27-29(6)13-17/h9-13H,7-8,14-15H2,1-6H3.
What are the key properties of tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?
tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate has a molecular weight of 589.70 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 164549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).