(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate

C17H13Cl2N3O3S — CID 87885308

IUPAC(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESO=CN[C@H]1c2ccccc2C[C@@H]1NC(=O)Oc1cc2sc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C17H13Cl2N3O3S/c18-13-15-11(26-16(13)19)6-12(22-15)25-17(24)21-10-5-8-3-1-2-4-9(8)14(10)20-7-23/h1-4,6-7,10,14,22H,5H2,(H,20,23)(H,21,24)/t10-,14-/m0/s1
InChIKeyJULOYXQTJCZTLG-HZMBPMFUSA-N
MW410.28 g/mol
LogP4.04
Rot. Bonds4

About (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate

(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 87885308) has the molecular formula C17H13Cl2N3O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Name(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID87885308
Molecular FormulaC17H13Cl2N3O3S
Molecular Weight410.28 g/mol
Exact Mass409.01
IUPAC Name(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESO=CN[C@H]1c2ccccc2C[C@@H]1NC(=O)Oc1cc2sc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C17H13Cl2N3O3S/c18-13-15-11(26-16(13)19)6-12(22-15)25-17(24)21-10-5-8-3-1-2-4-9(8)14(10)20-7-23/h1-4,6-7,10,14,22H,5H2,(H,20,23)(H,21,24)/t10-,14-/m0/s1
InChIKeyJULOYXQTJCZTLG-HZMBPMFUSA-N
XLogP4.04
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate (CID 87885308) is (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate is O=CN[C@H]1c2ccccc2C[C@@H]1NC(=O)Oc1cc2sc(Cl)c(Cl)c2[nH]1.
What is the InChIKey of (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is JULOYXQTJCZTLG-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S/c18-13-15-11(26-16(13)19)6-12(22-15)25-17(24)21-10-5-8-3-1-2-4-9(8)14(10)20-7-23/h1-4,6-7,10,14,22H,5H2,(H,20,23)(H,21,24)/t10-,14-/m0/s1.
What are the key properties of (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate?
(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 410.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 87885308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).