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

C33H35ClN6O4S — CID 122437537

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate
SMILESCc1ccc(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)c(Cl)c1NC(=O)Oc1cc2c(s1)CCCC2
InChIInChI=1S/C33H35ClN6O4S/c1-19-9-14-23(27(34)28(19)37-33(43)44-26-17-21-7-5-6-8-25(21)45-26)24-18-40(4)32(42)30(36-24)35-22-12-10-20(11-13-22)29-31(41)39(3)16-15-38(29)2/h9-14,17-18,29H,5-8,15-16H2,1-4H3,(H,35,36)(H,37,43)
InChIKeyMYWHROUHLYEITD-UHFFFAOYSA-N
MW647.20 g/mol
LogP6.15
Rot. Bonds6

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

4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate (PubChem CID 122437537) has the molecular formula C33H35ClN6O4S and a molecular weight of 647.20 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate
PubChem CID122437537
Molecular FormulaC33H35ClN6O4S
Molecular Weight647.20 g/mol
Exact Mass646.21
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate
SMILESCc1ccc(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)c(Cl)c1NC(=O)Oc1cc2c(s1)CCCC2
InChIInChI=1S/C33H35ClN6O4S/c1-19-9-14-23(27(34)28(19)37-33(43)44-26-17-21-7-5-6-8-25(21)45-26)24-18-40(4)32(42)30(36-24)35-22-12-10-20(11-13-22)29-31(41)39(3)16-15-38(29)2/h9-14,17-18,29H,5-8,15-16H2,1-4H3,(H,35,36)(H,37,43)
InChIKeyMYWHROUHLYEITD-UHFFFAOYSA-N
XLogP6.15
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.20
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]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-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate (CID 122437537) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate is Cc1ccc(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)c(Cl)c1NC(=O)Oc1cc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate?
The InChIKey is MYWHROUHLYEITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN6O4S/c1-19-9-14-23(27(34)28(19)37-33(43)44-26-17-21-7-5-6-8-25(21)45-26)24-18-40(4)32(42)30(36-24)35-22-12-10-20(11-13-22)29-31(41)39(3)16-15-38(29)2/h9-14,17-18,29H,5-8,15-16H2,1-4H3,(H,35,36)(H,37,43).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate has a molecular weight of 647.20 g/mol, XLogP of 6.15, 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-[2-chloro-3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-methylphenyl]carbamate is sourced from PubChem (CID 122437537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).