1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea

C28H32N4O3S2 — CID 163552012

IUPAC1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea
SMILESCC1(C)OC(=O)c2c(NC(=O)NCc3c(-n4cccc4)sc4c3CCN(C3CC3)C4)sc3c2C1CCC3
InChIInChI=1S/C28H32N4O3S2/c1-28(2)19-6-5-7-20-22(19)23(26(33)35-28)24(36-20)30-27(34)29-14-18-17-10-13-32(16-8-9-16)15-21(17)37-25(18)31-11-3-4-12-31/h3-4,11-12,16,19H,5-10,13-15H2,1-2H3,(H2,29,30,34)
InChIKeyFJWUSMBLQNRRRO-UHFFFAOYSA-N
MW536.72 g/mol
LogP5.81
Rot. Bonds5

About 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea

1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea (PubChem CID 163552012) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea.

Molecular Properties

Compound Name1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea
PubChem CID163552012
Molecular FormulaC28H32N4O3S2
Molecular Weight536.72 g/mol
Exact Mass536.19
IUPAC Name1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea
SMILESCC1(C)OC(=O)c2c(NC(=O)NCc3c(-n4cccc4)sc4c3CCN(C3CC3)C4)sc3c2C1CCC3
InChIInChI=1S/C28H32N4O3S2/c1-28(2)19-6-5-7-20-22(19)23(26(33)35-28)24(36-20)30-27(34)29-14-18-17-10-13-32(16-8-9-16)15-21(17)37-25(18)31-11-3-4-12-31/h3-4,11-12,16,19H,5-10,13-15H2,1-2H3,(H2,29,30,34)
InChIKeyFJWUSMBLQNRRRO-UHFFFAOYSA-N
XLogP5.81
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea?
The IUPAC name of 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea (CID 163552012) is 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea.
What is the SMILES notation for 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea?
The canonical SMILES for 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea is CC1(C)OC(=O)c2c(NC(=O)NCc3c(-n4cccc4)sc4c3CCN(C3CC3)C4)sc3c2C1CCC3.
What is the InChIKey of 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea?
The InChIKey is FJWUSMBLQNRRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-28(2)19-6-5-7-20-22(19)23(26(33)35-28)24(36-20)30-27(34)29-14-18-17-10-13-32(16-8-9-16)15-21(17)37-25(18)31-11-3-4-12-31/h3-4,11-12,16,19H,5-10,13-15H2,1-2H3,(H2,29,30,34).
What are the key properties of 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea?
1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea has a molecular weight of 536.72 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea is sourced from PubChem (CID 163552012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).