4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate

C32H33FN6O4S — CID 122437481

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
SMILESCN1CCN(C)[C@H](c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33FN6O4S/c1-37-14-15-38(2)30(40)28(37)19-8-11-22(12-9-19)34-29-31(41)39(3)18-25(35-29)20-10-13-23(33)24(16-20)36-32(42)43-27-17-21-6-4-5-7-26(21)44-27/h8-13,16-18,28H,4-7,14-15H2,1-3H3,(H,34,35)(H,36,42)/t28-/m1/s1
InChIKeyKYMPMORAFCEUNB-MUUNZHRXSA-N
MW616.72 g/mol
LogP5.33
Rot. Bonds6

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate

4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate (PubChem CID 122437481) has the molecular formula C32H33FN6O4S and a molecular weight of 616.72 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
PubChem CID122437481
Molecular FormulaC32H33FN6O4S
Molecular Weight616.72 g/mol
Exact Mass616.23
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
SMILESCN1CCN(C)[C@H](c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33FN6O4S/c1-37-14-15-38(2)30(40)28(37)19-8-11-22(12-9-19)34-29-31(41)39(3)18-25(35-29)20-10-13-23(33)24(16-20)36-32(42)43-27-17-21-6-4-5-7-26(21)44-27/h8-13,16-18,28H,4-7,14-15H2,1-3H3,(H,34,35)(H,36,42)/t28-/m1/s1
InChIKeyKYMPMORAFCEUNB-MUUNZHRXSA-N
XLogP5.33
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate (CID 122437481) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate is CN1CCN(C)[C@H](c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The InChIKey is KYMPMORAFCEUNB-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H33FN6O4S/c1-37-14-15-38(2)30(40)28(37)19-8-11-22(12-9-19)34-29-31(41)39(3)18-25(35-29)20-10-13-23(33)24(16-20)36-32(42)43-27-17-21-6-4-5-7-26(21)44-27/h8-13,16-18,28H,4-7,14-15H2,1-3H3,(H,34,35)(H,36,42)/t28-/m1/s1.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate has a molecular weight of 616.72 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 122437481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).