(5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide

C39H40N6O5S — CID 71072310

IUPAC(5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@@H]3COC(C)(C)c4ccccc4COC(=O)N3)nc2s1
InChIInChI=1S/C39H40N6O5S/c1-4-29-22-30-33(44-18-20-45(21-19-44)36(47)27-16-14-26(15-17-27)25-10-6-5-7-11-25)41-37(43-35(30)51-29)42-34(46)32-24-50-39(2,3)31-13-9-8-12-28(31)23-49-38(48)40-32/h5-17,22,32H,4,18-21,23-24H2,1-3H3,(H,40,48)(H,41,42,43,46)/t32-/m0/s1
InChIKeyPHGUNNBEJVSWRH-YTTGMZPUSA-N
MW704.85 g/mol
LogP6.38
Rot. Bonds6

About (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide

(5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide (PubChem CID 71072310) has the molecular formula C39H40N6O5S and a molecular weight of 704.85 g/mol. Its IUPAC name is (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide
PubChem CID71072310
Molecular FormulaC39H40N6O5S
Molecular Weight704.85 g/mol
Exact Mass704.28
IUPAC Name(5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@@H]3COC(C)(C)c4ccccc4COC(=O)N3)nc2s1
InChIInChI=1S/C39H40N6O5S/c1-4-29-22-30-33(44-18-20-45(21-19-44)36(47)27-16-14-26(15-17-27)25-10-6-5-7-11-25)41-37(43-35(30)51-29)42-34(46)32-24-50-39(2,3)31-13-9-8-12-28(31)23-49-38(48)40-32/h5-17,22,32H,4,18-21,23-24H2,1-3H3,(H,40,48)(H,41,42,43,46)/t32-/m0/s1
InChIKeyPHGUNNBEJVSWRH-YTTGMZPUSA-N
XLogP6.38
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide?
The IUPAC name of (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide (CID 71072310) is (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide.
What is the SMILES notation for (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide?
The canonical SMILES for (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@@H]3COC(C)(C)c4ccccc4COC(=O)N3)nc2s1.
What is the InChIKey of (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide?
The InChIKey is PHGUNNBEJVSWRH-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H40N6O5S/c1-4-29-22-30-33(44-18-20-45(21-19-44)36(47)27-16-14-26(15-17-27)25-10-6-5-7-11-25)41-37(43-35(30)51-29)42-34(46)32-24-50-39(2,3)31-13-9-8-12-28(31)23-49-38(48)40-32/h5-17,22,32H,4,18-21,23-24H2,1-3H3,(H,40,48)(H,41,42,43,46)/t32-/m0/s1.
What are the key properties of (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide?
(5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide has a molecular weight of 704.85 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-8,8-dimethyl-3-oxo-1,4,5,6-tetrahydro-2,7,4-benzodioxazecine-5-carboxamide is sourced from PubChem (CID 71072310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).